A1APR
Summary
| Name: | (9S)-2-{[(6P)-8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl]amino}-6-methyl-5,6-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7(8H)-one |
| Formula: | C23 H23 F N8 O |
| Formal charge: | 0 |
| Formula weight: | 446.48 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (9S)-2-{[(6P)-8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl]amino}-6-methyl-5,6-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7(8H)-one |
| OpenEye OEToolkits | 2.0.7 | 2-[[8-azanyl-6-(5-azanyl-4-methyl-pyridin-3-yl)-7-fluoranyl-isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4~{H}-pyrazolo[1,5-d][1,4]diazepin-7-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cc1c(N)cncc1c1cc2cc(ncc2c(N)c1F)Nc1cc2CCN(C)C(=O)Cn2n1 |
| InChI | InChI | 1.06 | InChI=1S/C23H23FN8O/c1-12-16(8-27-10-18(12)25)15-5-13-6-19(28-9-17(13)23(26)22(15)24)29-20-7-14-3-4-31(2)21(33)11-32(14)30-20/h5-10H,3-4,11,25-26H2,1-2H3,(H,28,29,30) |
| InChIKey | InChI | 1.06 | HNDWYDROIWJNET-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCc2cc(Nc3cc4cc(c(F)c(N)c4cn3)c5cncc(N)c5C)nn2CC1=O |
| SMILES | CACTVS | 3.385 | CN1CCc2cc(Nc3cc4cc(c(F)c(N)c4cn3)c5cncc(N)c5C)nn2CC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(cncc1N)c2cc3cc(ncc3c(c2F)N)Nc4cc5n(n4)CC(=O)N(CC5)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(cncc1N)c2cc3cc(ncc3c(c2F)N)Nc4cc5n(n4)CC(=O)N(CC5)C |
